tert-butyl 4-[N-formyl-2-(methylamino)-6-(trifluoromethyl)anilino]piperidine-1-carboxylate

C19H26F3N3O3 — CID 170145253

IUPACtert-butyl 4-[N-formyl-2-(methylamino)-6-(trifluoromethyl)anilino]piperidine-1-carboxylate
SMILESCNc1cccc(C(F)(F)F)c1N(C=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H26F3N3O3/c1-18(2,3)28-17(27)24-10-8-13(9-11-24)25(12-26)16-14(19(20,21)22)6-5-7-15(16)23-4/h5-7,12-13,23H,8-11H2,1-4H3
InChIKeyWLBKZHDJMHRSGQ-UHFFFAOYSA-N
MW401.43 g/mol
LogP4.11
Rot. Bonds4

About tert-butyl 4-[N-formyl-2-(methylamino)-6-(trifluoromethyl)anilino]piperidine-1-carboxylate

tert-butyl 4-[N-formyl-2-(methylamino)-6-(trifluoromethyl)anilino]piperidine-1-carboxylate (PubChem CID 170145253) has the molecular formula C19H26F3N3O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is tert-butyl 4-[N-formyl-2-(methylamino)-6-(trifluoromethyl)anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N-formyl-2-(methylamino)-6-(trifluoromethyl)anilino]piperidine-1-carboxylate
PubChem CID170145253
Molecular FormulaC19H26F3N3O3
Molecular Weight401.43 g/mol
Exact Mass401.19
IUPAC Nametert-butyl 4-[N-formyl-2-(methylamino)-6-(trifluoromethyl)anilino]piperidine-1-carboxylate
SMILESCNc1cccc(C(F)(F)F)c1N(C=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H26F3N3O3/c1-18(2,3)28-17(27)24-10-8-13(9-11-24)25(12-26)16-14(19(20,21)22)6-5-7-15(16)23-4/h5-7,12-13,23H,8-11H2,1-4H3
InChIKeyWLBKZHDJMHRSGQ-UHFFFAOYSA-N
XLogP4.11
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N-formyl-2-(methylamino)-6-(trifluoromethyl)anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N-formyl-2-(methylamino)-6-(trifluoromethyl)anilino]piperidine-1-carboxylate (CID 170145253) is tert-butyl 4-[N-formyl-2-(methylamino)-6-(trifluoromethyl)anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N-formyl-2-(methylamino)-6-(trifluoromethyl)anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N-formyl-2-(methylamino)-6-(trifluoromethyl)anilino]piperidine-1-carboxylate is CNc1cccc(C(F)(F)F)c1N(C=O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[N-formyl-2-(methylamino)-6-(trifluoromethyl)anilino]piperidine-1-carboxylate?
The InChIKey is WLBKZHDJMHRSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O3/c1-18(2,3)28-17(27)24-10-8-13(9-11-24)25(12-26)16-14(19(20,21)22)6-5-7-15(16)23-4/h5-7,12-13,23H,8-11H2,1-4H3.
What are the key properties of tert-butyl 4-[N-formyl-2-(methylamino)-6-(trifluoromethyl)anilino]piperidine-1-carboxylate?
tert-butyl 4-[N-formyl-2-(methylamino)-6-(trifluoromethyl)anilino]piperidine-1-carboxylate has a molecular weight of 401.43 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N-formyl-2-(methylamino)-6-(trifluoromethyl)anilino]piperidine-1-carboxylate is sourced from PubChem (CID 170145253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).